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Ab initio determina...
Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys
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- Zhang, Hualei (författare)
- KTH,Tillämpad materialfysik,Center of Microstructure Science, Frontier Institute of Science and Technology, State Key Laboratory for Mechanical Behavior of Materials, Xi'An Jiaotong University, Xi'an, China,Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, Ctr Microstruct Sci, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China.;Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
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- Lu, Song (författare)
- KTH,Tillämpad materialfysik,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
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- Zhou, Minna (författare)
- Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, Ctr Microstruct Sci, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China.
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- Punkkinen, Marko P. J. (författare)
- Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Uppsala Univ, Dept Phys & Mat Sci, Div Mat Theory, SE-75120 Uppsala, Sweden,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
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- Vitos, Levente (författare)
- Uppsala universitet,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
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(creator_code:org_t)
- AIP Publishing, 2015
- 2015
- Engelska.
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 118:10
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- The elastic properties of ferromagnetic Fe1-x-yMnyAlx (0 <= x <= 0.5, y = 0, 0.1, and 0.2) random solid solutions in the body-centered cubic (bcc) crystallographic phase have been investigated using the ab initio exact muffin-tin orbitals method in combination with the coherent-potential approximation. Comparison with the experimental data demonstrates that the employed theoretical approach accurately captures the observed composition dependence of the lattice parameter. The predicted elastic parameters follow complex composition dependence. The C-11, C-12, and C' = (C-11 - C-12)/2 single-crystal elastic constants, the bulk (B), shear (G), and Young's (E) moduli, and the Cauchy pressure (C-12 - C-44) mainly decrease with increasing Al content, whereas the Zener anisotropy ratio (C-44/C') strongly increases with x. C-44 exhibits a non-linear x dependence. The Poisson (v) and Pugh (B/G) ratios first decrease with x but show non-monotonous behavior in high-Al alloys. In terms of the Pugh criterion, these trends suggest an increased brittleness in Al-containing alloys. Manganese has a complex non-monotonous effect on B/G in low-Al alloys (below similar to 15 at. % Al) but enhances the brittleness of the bcc solid solution in large-Al regime. The peculiar Mn alloying effect is explained in terms of magneto-volume mechanisms.
Ämnesord
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
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